AI Agent Swarm Discovers O159, a 13-Parameter DFT Functional Beating ωB97M-V
rbhar90 · x · 2026-11-12
- Result: a swarm of coordinated AI agents discovered O159, a compact 13-parameter DFT functional with 11.7% lower error than the widely used ωB97M-V on the held-out MGCDB84 test set, preserved in self-consistent field (SCF) calculations.
- How it works: agents propose equations, share feedback, and refine candidates against physics-based evaluation.
- Robustness: O159's SCF converged for all 5,930 molecular systems in MGCDB84 and achieved comparable accuracy across 36 external GSCDB137 datasets.
- Bonus: the search also surfaced an interpretable correction to same-spin correlation — a better fit plus a readable piece of physics. Paper and code are available.
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